REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2iyx_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRLQVPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.652 177.584 0.114 0.000 1.274 2 A CA 0.000 52.111 52.037 0.123 0.000 0.836 2 A CB 0.000 19.122 19.000 0.204 0.000 0.831 3 P HA 0.182 nan 4.420 nan 0.000 0.269 3 P C 0.375 177.735 177.300 0.099 0.000 1.209 3 P CA -0.117 63.034 63.100 0.086 0.000 0.776 3 P CB 0.606 32.327 31.700 0.035 0.000 0.876 4 K N 1.172 121.616 120.400 0.072 0.000 2.148 4 K HA 0.112 4.432 4.320 -0.000 0.000 0.204 4 K C 0.708 177.348 176.600 0.067 0.000 1.050 4 K CA 1.038 57.364 56.287 0.065 0.000 0.942 4 K CB -0.145 32.384 32.500 0.048 0.000 0.724 4 K HN 0.566 nan 8.250 nan 0.000 0.446 5 A N 0.368 123.224 122.820 0.060 0.000 2.566 5 A HA 0.505 4.825 4.320 -0.000 0.000 0.297 5 A C -1.243 176.364 177.584 0.038 0.000 1.059 5 A CA -0.725 51.346 52.037 0.056 0.000 0.691 5 A CB 1.692 20.720 19.000 0.046 0.000 1.282 5 A HN -0.118 nan 8.150 nan 0.000 0.401 6 V N 2.703 122.639 119.914 0.036 0.000 2.417 6 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 6 V C -0.305 175.809 176.094 0.033 0.000 1.024 6 V CA -0.354 61.954 62.300 0.013 0.000 0.861 6 V CB 1.314 33.127 31.823 -0.015 0.000 0.985 6 V HN 0.726 nan 8.190 nan 0.000 0.436 7 L N 6.049 127.288 121.223 0.027 0.000 2.295 7 L HA 0.782 5.122 4.340 -0.000 0.000 0.285 7 L C -0.260 176.636 176.870 0.043 0.000 1.035 7 L CA -0.697 54.165 54.840 0.037 0.000 0.806 7 L CB 1.706 43.779 42.059 0.024 0.000 1.214 7 L HN 0.612 nan 8.230 nan 0.000 0.426 8 V N -0.181 119.767 119.914 0.056 0.000 2.962 8 V HA 1.108 5.228 4.120 -0.000 0.000 0.313 8 V C -0.155 175.894 176.094 -0.074 0.000 1.099 8 V CA -0.283 62.047 62.300 0.049 0.000 0.971 8 V CB 1.692 33.592 31.823 0.128 0.000 1.028 8 V HN 0.931 nan 8.190 nan 0.000 0.430 9 G N 1.390 110.023 108.800 -0.278 0.000 2.339 9 G HA2 0.370 4.329 3.960 -0.000 0.000 0.302 9 G HA3 0.370 4.329 3.960 -0.000 0.000 0.302 9 G C -1.409 173.339 174.900 -0.253 0.000 1.425 9 G CA -0.844 43.942 45.100 -0.523 0.000 0.899 9 G HN 1.022 nan 8.290 nan 0.000 0.619 10 L N 1.143 122.266 121.223 -0.165 0.000 2.476 10 L HA 0.303 4.642 4.340 -0.000 0.000 0.264 10 L C -1.603 175.309 176.870 0.069 0.000 1.224 10 L CA -1.389 53.473 54.840 0.036 0.000 0.821 10 L CB 0.495 42.553 42.059 -0.000 0.000 1.101 10 L HN 0.282 nan 8.230 nan 0.000 0.488 11 P HA 0.007 nan 4.420 nan 0.000 0.264 11 P C 0.638 178.060 177.300 0.203 0.000 1.183 11 P CA 0.824 63.998 63.100 0.123 0.000 0.763 11 P CB 0.553 32.326 31.700 0.123 0.000 0.807 12 G N 2.377 111.247 108.800 0.116 0.000 2.176 12 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.253 12 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.253 12 G C 1.023 175.960 174.900 0.061 0.000 0.979 12 G CA 0.476 45.625 45.100 0.082 0.000 0.641 12 G HN 0.630 nan 8.290 nan 0.000 0.530 13 S N -0.262 115.474 115.700 0.059 0.000 2.561 13 S HA 0.414 4.884 4.470 -0.000 0.000 0.225 13 S C 2.072 176.668 174.600 -0.007 0.000 0.977 13 S CA 1.361 59.571 58.200 0.016 0.000 0.926 13 S CB 0.230 63.421 63.200 -0.015 0.000 0.769 13 S HN 2.374 nan 8.310 nan 0.000 0.533 14 G N 1.337 110.138 108.800 0.001 0.000 2.148 14 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.203 14 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.203 14 G C 0.686 175.583 174.900 -0.003 0.000 0.993 14 G CA 0.190 45.287 45.100 -0.006 0.000 0.661 14 G HN 0.480 nan 8.290 nan 0.000 0.518 15 K N 0.879 121.280 120.400 0.003 0.000 2.074 15 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 15 K C 2.877 179.480 176.600 0.005 0.000 1.048 15 K CA 2.060 58.351 56.287 0.006 0.000 0.926 15 K CB -0.250 32.258 32.500 0.014 0.000 0.713 15 K HN 0.667 nan 8.250 nan 0.000 0.444 16 S N 0.372 116.075 115.700 0.006 0.000 2.387 16 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 16 S C 2.213 176.813 174.600 0.000 0.000 1.026 16 S CA 1.498 59.701 58.200 0.004 0.000 0.972 16 S CB -0.580 62.623 63.200 0.005 0.000 0.814 16 S HN 0.428 nan 8.310 nan 0.000 0.477 17 T N 0.615 115.168 114.554 -0.002 0.000 2.852 17 T HA 0.201 4.550 4.350 -0.000 0.000 0.256 17 T C 1.832 176.527 174.700 -0.008 0.000 1.038 17 T CA 0.522 62.618 62.100 -0.006 0.000 1.141 17 T CB -0.543 68.319 68.868 -0.009 0.000 0.869 17 T HN 0.243 nan 8.240 nan 0.000 0.439 18 I N 2.642 123.206 120.570 -0.009 0.000 2.335 18 I HA -0.013 4.157 4.170 -0.000 0.000 0.251 18 I C 2.803 178.918 176.117 -0.003 0.000 1.129 18 I CA 1.358 62.652 61.300 -0.010 0.000 1.402 18 I CB -1.884 36.110 38.000 -0.011 0.000 1.069 18 I HN 0.496 nan 8.210 nan 0.000 0.424 19 G N 0.334 109.134 108.800 0.000 0.000 2.396 19 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.214 19 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.214 19 G C 1.864 176.766 174.900 0.004 0.000 1.166 19 G CA 0.403 45.506 45.100 0.004 0.000 0.793 19 G HN 0.281 nan 8.290 nan 0.000 0.533 20 R N 0.542 121.044 120.500 0.002 0.000 2.083 20 R HA -0.060 4.280 4.340 -0.000 0.000 0.237 20 R C 2.629 178.930 176.300 0.002 0.000 1.137 20 R CA 1.390 57.492 56.100 0.003 0.000 0.951 20 R CB -0.329 29.971 30.300 0.001 0.000 0.851 20 R HN 0.260 nan 8.270 nan 0.000 0.434 21 R N 0.130 120.629 120.500 -0.002 0.000 2.081 21 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 21 R C 2.398 178.698 176.300 -0.001 0.000 1.131 21 R CA 1.473 57.571 56.100 -0.004 0.000 0.960 21 R CB -0.424 29.869 30.300 -0.011 0.000 0.856 21 R HN 0.213 nan 8.270 nan 0.000 0.436 22 L N 0.570 121.794 121.223 0.002 0.000 2.044 22 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 22 L C 2.257 179.134 176.870 0.012 0.000 1.075 22 L CA 1.845 56.690 54.840 0.007 0.000 0.747 22 L CB -0.693 41.372 42.059 0.010 0.000 0.903 22 L HN 0.119 nan 8.230 nan 0.000 0.435 23 A N -0.306 122.522 122.820 0.013 0.000 1.892 23 A HA -0.339 3.981 4.320 -0.000 0.000 0.218 23 A C 2.469 180.062 177.584 0.015 0.000 1.188 23 A CA 2.369 54.417 52.037 0.017 0.000 0.631 23 A CB -0.758 18.253 19.000 0.019 0.000 0.822 23 A HN 0.520 nan 8.150 nan 0.000 0.447 24 K N -0.565 119.841 120.400 0.011 0.000 2.026 24 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 24 K C 2.169 178.774 176.600 0.008 0.000 1.048 24 K CA 1.326 57.619 56.287 0.009 0.000 0.929 24 K CB -0.358 32.145 32.500 0.005 0.000 0.713 24 K HN 0.384 nan 8.250 nan 0.000 0.439 25 A N 0.920 123.744 122.820 0.007 0.000 1.933 25 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 25 A C 1.897 179.488 177.584 0.011 0.000 1.175 25 A CA 1.209 53.250 52.037 0.007 0.000 0.628 25 A CB -0.449 18.554 19.000 0.005 0.000 0.814 25 A HN 0.347 nan 8.150 nan 0.000 0.444 26 L N -0.652 120.579 121.223 0.014 0.000 2.627 26 L HA 0.166 4.506 4.340 -0.000 0.000 0.233 26 L C 1.534 178.414 176.870 0.017 0.000 1.144 26 L CA 0.359 55.209 54.840 0.017 0.000 0.892 26 L CB -0.407 41.664 42.059 0.021 0.000 1.039 26 L HN 0.569 nan 8.230 nan 0.000 0.442 27 G N 1.200 110.009 108.800 0.014 0.000 2.283 27 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.280 27 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.280 27 G C 0.130 175.040 174.900 0.018 0.000 1.029 27 G CA 0.530 45.638 45.100 0.014 0.000 0.840 27 G HN 0.343 nan 8.290 nan 0.000 0.505 28 V N -2.931 116.996 119.914 0.021 0.000 2.914 28 V HA 0.998 5.118 4.120 -0.000 0.000 0.314 28 V C 0.768 176.881 176.094 0.032 0.000 1.084 28 V CA -0.379 61.938 62.300 0.028 0.000 0.963 28 V CB 1.788 33.630 31.823 0.032 0.000 1.025 28 V HN 1.226 nan 8.190 nan 0.000 0.432 29 G N 1.500 110.326 108.800 0.043 0.000 2.539 29 G HA2 0.520 4.480 3.960 -0.000 0.000 0.258 29 G HA3 0.520 4.480 3.960 -0.000 0.000 0.258 29 G C -0.930 173.997 174.900 0.046 0.000 1.202 29 G CA -0.464 44.665 45.100 0.048 0.000 0.851 29 G HN 1.108 nan 8.290 nan 0.000 0.556 30 L N 0.963 122.204 121.223 0.030 0.000 2.295 30 L HA 0.748 5.087 4.340 -0.000 0.000 0.285 30 L C -0.824 176.040 176.870 -0.010 0.000 1.035 30 L CA -0.895 53.952 54.840 0.012 0.000 0.806 30 L CB 1.664 43.726 42.059 0.006 0.000 1.214 30 L HN 0.393 nan 8.230 nan 0.000 0.426 31 L N 4.442 125.636 121.223 -0.050 0.000 2.362 31 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 31 L C -1.353 175.460 176.870 -0.096 0.000 0.998 31 L CA -0.228 54.536 54.840 -0.127 0.000 0.820 31 L CB 1.773 43.625 42.059 -0.344 0.000 1.270 31 L HN 0.747 nan 8.230 nan 0.000 0.415 32 D N 1.536 121.894 120.400 -0.071 0.000 2.303 32 D HA 0.281 4.921 4.640 -0.000 0.000 0.236 32 D C 1.061 177.338 176.300 -0.039 0.000 1.068 32 D CA 0.215 54.193 54.000 -0.036 0.000 0.830 32 D CB 1.638 42.433 40.800 -0.008 0.000 1.109 32 D HN 0.718 nan 8.370 nan 0.000 0.496 33 T N 0.581 115.118 114.554 -0.028 0.000 2.929 33 T HA -0.153 4.197 4.350 -0.000 0.000 0.271 33 T C 1.147 175.860 174.700 0.021 0.000 1.085 33 T CA 0.827 62.912 62.100 -0.025 0.000 1.125 33 T CB -0.083 68.769 68.868 -0.026 0.000 0.874 33 T HN 0.284 nan 8.240 nan 0.000 0.494 34 D N 1.224 121.661 120.400 0.062 0.000 2.097 34 D HA -0.036 4.604 4.640 -0.000 0.000 0.195 34 D C 2.313 178.660 176.300 0.078 0.000 0.989 34 D CA 0.768 54.837 54.000 0.115 0.000 0.827 34 D CB -0.492 40.378 40.800 0.116 0.000 0.966 34 D HN 0.310 nan 8.370 nan 0.000 0.456 35 V N 1.347 121.284 119.914 0.039 0.000 2.343 35 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 35 V C 2.500 178.603 176.094 0.015 0.000 1.051 35 V CA 1.804 64.118 62.300 0.023 0.000 1.036 35 V CB -0.775 31.052 31.823 0.006 0.000 0.654 35 V HN 0.186 nan 8.190 nan 0.000 0.451 36 A N -0.204 122.611 122.820 -0.008 0.000 1.933 36 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 36 A C 2.178 179.763 177.584 0.002 0.000 1.175 36 A CA 1.852 53.879 52.037 -0.018 0.000 0.628 36 A CB -0.530 18.436 19.000 -0.058 0.000 0.814 36 A HN 0.514 nan 8.150 nan 0.000 0.444 37 I N -0.397 120.182 120.570 0.016 0.000 2.179 37 I HA -0.271 3.898 4.170 -0.000 0.000 0.242 37 I C 2.524 178.672 176.117 0.052 0.000 1.088 37 I CA 1.645 62.961 61.300 0.025 0.000 1.357 37 I CB -0.434 37.600 38.000 0.056 0.000 1.051 37 I HN 0.429 nan 8.210 nan 0.000 0.409 38 E N 0.343 120.585 120.200 0.069 0.000 2.077 38 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 38 E C 2.233 178.858 176.600 0.041 0.000 0.989 38 E CA 1.177 57.615 56.400 0.064 0.000 0.800 38 E CB -0.126 29.611 29.700 0.062 0.000 0.746 38 E HN 0.575 nan 8.360 nan 0.000 0.452 39 Q N 0.200 120.019 119.800 0.031 0.000 2.050 39 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 39 Q C 2.310 178.323 176.000 0.022 0.000 0.980 39 Q CA 0.981 56.799 55.803 0.024 0.000 0.840 39 Q CB 0.006 28.756 28.738 0.020 0.000 0.898 39 Q HN 0.125 nan 8.270 nan 0.000 0.424 40 R N -0.049 120.461 120.500 0.018 0.000 2.075 40 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 40 R C 2.407 178.715 176.300 0.013 0.000 1.126 40 R CA 1.874 57.982 56.100 0.013 0.000 0.963 40 R CB -0.749 29.553 30.300 0.003 0.000 0.858 40 R HN 0.441 nan 8.270 nan 0.000 0.435 41 T N -3.243 111.322 114.554 0.019 0.000 3.067 41 T HA 0.113 4.463 4.350 -0.000 0.000 0.257 41 T C 1.444 176.160 174.700 0.027 0.000 1.105 41 T CA 0.780 62.894 62.100 0.023 0.000 1.104 41 T CB 0.225 69.113 68.868 0.034 0.000 0.925 41 T HN 0.403 nan 8.240 nan 0.000 0.498 42 G N 1.844 110.661 108.800 0.029 0.000 2.168 42 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.257 42 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.257 42 G C 0.036 174.957 174.900 0.034 0.000 0.997 42 G CA 0.232 45.349 45.100 0.028 0.000 0.708 42 G HN 0.740 nan 8.290 nan 0.000 0.520 43 R N -0.208 120.319 120.500 0.046 0.000 2.740 43 R HA 0.654 4.993 4.340 -0.000 0.000 0.282 43 R C 0.397 176.738 176.300 0.069 0.000 0.969 43 R CA -0.061 56.072 56.100 0.055 0.000 0.918 43 R CB 1.616 31.954 30.300 0.063 0.000 1.175 43 R HN 0.360 nan 8.270 nan 0.000 0.464 44 S N 1.421 117.159 115.700 0.063 0.000 2.576 44 S HA 0.113 4.583 4.470 -0.000 0.000 0.276 44 S C 1.489 176.151 174.600 0.103 0.000 1.339 44 S CA -0.559 57.681 58.200 0.067 0.000 1.039 44 S CB 0.445 63.670 63.200 0.042 0.000 0.902 44 S HN 0.621 nan 8.310 nan 0.000 0.516 45 I N 3.231 123.867 120.570 0.111 0.000 2.208 45 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 45 I C 2.762 178.950 176.117 0.118 0.000 1.097 45 I CA 1.564 62.953 61.300 0.149 0.000 1.363 45 I CB -0.860 37.198 38.000 0.096 0.000 1.051 45 I HN 0.870 nan 8.210 nan 0.000 0.413 46 A N 0.295 123.132 122.820 0.027 0.000 1.940 46 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 46 A C 1.977 179.606 177.584 0.076 0.000 1.176 46 A CA 2.361 54.401 52.037 0.006 0.000 0.631 46 A CB -0.672 18.307 19.000 -0.036 0.000 0.814 46 A HN 0.453 nan 8.150 nan 0.000 0.446 47 D N -0.322 120.124 120.400 0.076 0.000 2.144 47 D HA -0.079 4.560 4.640 -0.000 0.000 0.200 47 D C 1.720 178.080 176.300 0.100 0.000 0.978 47 D CA 1.130 55.175 54.000 0.075 0.000 0.833 47 D CB -0.204 40.630 40.800 0.057 0.000 0.961 47 D HN 0.499 nan 8.370 nan 0.000 0.470 48 I N -0.481 120.171 120.570 0.136 0.000 2.179 48 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 48 I C 1.864 178.040 176.117 0.098 0.000 1.088 48 I CA 0.760 62.138 61.300 0.129 0.000 1.357 48 I CB -0.355 37.772 38.000 0.213 0.000 1.051 48 I HN 0.012 nan 8.210 nan 0.000 0.409 49 F N 1.018 120.953 119.950 -0.025 0.000 2.095 49 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 49 F C 2.631 178.418 175.800 -0.022 0.000 1.104 49 F CA 1.759 59.727 58.000 -0.053 0.000 1.232 49 F CB -0.721 38.197 39.000 -0.138 0.000 0.987 49 F HN 0.004 nan 8.300 nan 0.000 0.475 50 A N -0.507 122.419 122.820 0.176 0.000 1.902 50 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 50 A C 2.204 179.825 177.584 0.063 0.000 1.181 50 A CA 2.451 54.546 52.037 0.096 0.000 0.623 50 A CB -1.288 17.750 19.000 0.064 0.000 0.818 50 A HN 0.440 nan 8.150 nan 0.000 0.443 51 T N -4.200 110.388 114.554 0.056 0.000 3.039 51 T HA 0.093 4.443 4.350 -0.000 0.000 0.250 51 T C 0.935 175.649 174.700 0.024 0.000 1.052 51 T CA 1.145 63.266 62.100 0.036 0.000 1.125 51 T CB -0.016 68.872 68.868 0.032 0.000 0.908 51 T HN 0.264 nan 8.240 nan 0.000 0.473 52 D N 0.817 121.229 120.400 0.020 0.000 2.454 52 D HA 0.435 5.075 4.640 -0.000 0.000 0.219 52 D C 1.122 177.407 176.300 -0.023 0.000 1.081 52 D CA 0.995 54.994 54.000 -0.000 0.000 0.867 52 D CB 0.684 41.484 40.800 -0.001 0.000 1.054 52 D HN 0.717 nan 8.370 nan 0.000 0.500 53 G N 1.047 109.824 108.800 -0.038 0.000 2.662 53 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.686 53 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.686 53 G C 0.437 175.204 174.900 -0.222 0.000 1.271 53 G CA -0.080 44.977 45.100 -0.071 0.000 0.816 53 G HN 0.067 nan 8.290 nan 0.000 0.608 54 E N -0.398 119.656 120.200 -0.243 0.000 2.077 54 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 54 E C 2.356 178.845 176.600 -0.185 0.000 0.989 54 E CA 1.771 57.924 56.400 -0.412 0.000 0.800 54 E CB -0.066 29.562 29.700 -0.120 0.000 0.746 54 E HN 0.439 nan 8.360 nan 0.000 0.452 55 Q N 0.596 120.340 119.800 -0.094 0.000 2.084 55 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 55 Q C 1.886 177.843 176.000 -0.071 0.000 0.978 55 Q CA 1.580 57.347 55.803 -0.060 0.000 0.844 55 Q CB -0.353 28.361 28.738 -0.039 0.000 0.898 55 Q HN 0.479 nan 8.270 nan 0.000 0.426 56 E N -0.458 119.697 120.200 -0.076 0.000 2.077 56 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 56 E C 1.789 178.334 176.600 -0.093 0.000 0.989 56 E CA 0.685 57.042 56.400 -0.071 0.000 0.800 56 E CB -0.191 29.479 29.700 -0.050 0.000 0.746 56 E HN 0.266 nan 8.360 nan 0.000 0.452 57 F N 1.870 121.659 119.950 -0.268 0.000 2.091 57 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 57 F C 2.224 177.921 175.800 -0.172 0.000 1.103 57 F CA 1.645 59.471 58.000 -0.289 0.000 1.228 57 F CB -0.069 38.542 39.000 -0.649 0.000 0.984 57 F HN -0.050 nan 8.300 nan 0.000 0.477 58 R N 0.550 120.950 120.500 -0.166 0.000 2.120 58 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 58 R C 2.310 178.486 176.300 -0.208 0.000 1.123 58 R CA 1.394 57.393 56.100 -0.167 0.000 0.975 58 R CB -0.796 29.486 30.300 -0.030 0.000 0.866 58 R HN 0.407 nan 8.270 nan 0.000 0.446 59 R N 0.148 120.546 120.500 -0.170 0.000 2.073 59 R HA 0.035 4.374 4.340 -0.000 0.000 0.229 59 R C 2.453 178.651 176.300 -0.170 0.000 1.120 59 R CA 1.045 57.062 56.100 -0.138 0.000 0.967 59 R CB -0.396 29.847 30.300 -0.096 0.000 0.862 59 R HN 0.161 nan 8.270 nan 0.000 0.436 60 I N 0.943 121.379 120.570 -0.224 0.000 2.127 60 I HA -0.309 3.860 4.170 -0.000 0.000 0.241 60 I C 2.674 178.620 176.117 -0.284 0.000 1.075 60 I CA 1.518 62.679 61.300 -0.232 0.000 1.334 60 I CB -0.365 37.489 38.000 -0.244 0.000 1.040 60 I HN 0.274 nan 8.210 nan 0.000 0.405 61 E N 1.094 121.008 120.200 -0.476 0.000 2.058 61 E HA -0.324 4.026 4.350 -0.000 0.000 0.194 61 E C 2.142 178.614 176.600 -0.213 0.000 0.997 61 E CA 1.751 57.898 56.400 -0.420 0.000 0.801 61 E CB -0.093 29.244 29.700 -0.606 0.000 0.746 61 E HN 0.500 nan 8.360 nan 0.000 0.450 62 E N 0.131 120.222 120.200 -0.181 0.000 2.085 62 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 62 E C 1.596 178.144 176.600 -0.087 0.000 0.994 62 E CA 1.690 58.025 56.400 -0.107 0.000 0.801 62 E CB -0.009 29.639 29.700 -0.087 0.000 0.743 62 E HN 0.288 nan 8.360 nan 0.000 0.453 63 D N 0.044 120.387 120.400 -0.094 0.000 2.117 63 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 63 D C 2.072 178.337 176.300 -0.058 0.000 0.987 63 D CA 1.056 55.016 54.000 -0.067 0.000 0.829 63 D CB -0.207 40.553 40.800 -0.065 0.000 0.961 63 D HN 0.133 nan 8.370 nan 0.000 0.460 64 V N 0.626 120.493 119.914 -0.078 0.000 2.358 64 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 64 V C 2.635 178.697 176.094 -0.052 0.000 1.047 64 V CA 0.861 63.124 62.300 -0.061 0.000 1.035 64 V CB -0.293 31.484 31.823 -0.077 0.000 0.658 64 V HN 0.049 nan 8.190 nan 0.000 0.452 65 V N 0.020 119.895 119.914 -0.065 0.000 2.295 65 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 65 V C 2.589 178.655 176.094 -0.046 0.000 1.049 65 V CA 2.142 64.407 62.300 -0.057 0.000 1.024 65 V CB -0.749 31.039 31.823 -0.057 0.000 0.648 65 V HN 0.485 nan 8.190 nan 0.000 0.447 66 R N 0.161 120.639 120.500 -0.037 0.000 2.081 66 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 66 R C 2.449 178.747 176.300 -0.002 0.000 1.131 66 R CA 1.486 57.576 56.100 -0.018 0.000 0.960 66 R CB -0.662 29.629 30.300 -0.014 0.000 0.856 66 R HN 0.533 nan 8.270 nan 0.000 0.436 67 A N 1.350 124.170 122.820 0.000 0.000 1.908 67 A HA -0.142 4.177 4.320 -0.000 0.000 0.218 67 A C 2.392 180.009 177.584 0.055 0.000 1.181 67 A CA 1.772 53.823 52.037 0.024 0.000 0.627 67 A CB -0.734 18.279 19.000 0.021 0.000 0.818 67 A HN 0.408 nan 8.150 nan 0.000 0.445 68 A N -0.382 122.465 122.820 0.045 0.000 1.933 68 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 68 A C 2.134 179.755 177.584 0.063 0.000 1.175 68 A CA 1.444 53.532 52.037 0.084 0.000 0.628 68 A CB -0.591 18.389 19.000 -0.033 0.000 0.814 68 A HN 0.478 nan 8.150 nan 0.000 0.444 69 L N -0.969 120.244 121.223 -0.017 0.000 2.131 69 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 69 L C 2.989 179.885 176.870 0.044 0.000 1.092 69 L CA 1.006 55.800 54.840 -0.077 0.000 0.759 69 L CB -0.407 41.545 42.059 -0.178 0.000 0.903 69 L HN 0.455 nan 8.230 nan 0.000 0.435 70 A N -0.534 122.322 122.820 0.060 0.000 1.898 70 A HA -0.123 4.196 4.320 -0.000 0.000 0.214 70 A C 1.749 179.363 177.584 0.050 0.000 1.183 70 A CA 1.455 53.532 52.037 0.067 0.000 0.622 70 A CB -0.152 18.877 19.000 0.048 0.000 0.824 70 A HN 0.334 nan 8.150 nan 0.000 0.444 71 D N -1.317 119.114 120.400 0.052 0.000 2.389 71 D HA 0.094 4.734 4.640 -0.000 0.000 0.206 71 D C 0.028 176.249 176.300 -0.131 0.000 1.055 71 D CA 0.220 54.208 54.000 -0.020 0.000 0.856 71 D CB -0.078 40.711 40.800 -0.018 0.000 0.957 71 D HN 0.467 nan 8.370 nan 0.000 0.509 72 H N 0.925 119.997 119.070 0.005 0.000 2.458 72 H HA 0.175 4.732 4.556 0.002 0.000 0.330 72 H C 0.038 175.374 175.328 0.013 0.000 1.111 72 H CA -0.050 56.001 56.048 0.004 0.000 1.245 72 H CB 1.953 31.713 29.762 -0.004 0.000 1.456 72 H HN -0.115 nan 8.280 nan 0.000 0.488 73 D N 1.923 122.363 120.400 0.068 0.000 2.398 73 D HA 0.116 4.756 4.640 -0.000 0.000 0.210 73 D C 1.394 177.733 176.300 0.064 0.000 1.094 73 D CA 0.122 54.153 54.000 0.051 0.000 0.839 73 D CB 1.120 41.927 40.800 0.013 0.000 0.963 73 D HN 0.699 nan 8.370 nan 0.000 0.506 74 G N -0.012 108.840 108.800 0.087 0.000 3.271 74 G HA2 0.414 4.373 3.960 -0.000 0.000 0.174 74 G HA3 0.414 4.373 3.960 -0.000 0.000 0.174 74 G C -0.393 174.542 174.900 0.057 0.000 1.385 74 G CA -0.173 44.967 45.100 0.067 0.000 0.979 74 G HN -0.020 nan 8.290 nan 0.000 0.610 75 V N 0.698 120.638 119.914 0.044 0.000 2.439 75 V HA 0.505 4.624 4.120 -0.000 0.000 0.282 75 V C -0.632 175.470 176.094 0.013 0.000 1.039 75 V CA -0.424 61.894 62.300 0.028 0.000 0.913 75 V CB 1.245 33.081 31.823 0.022 0.000 0.983 75 V HN 0.454 nan 8.190 nan 0.000 0.460 76 L N 4.762 125.986 121.223 0.001 0.000 2.333 76 L HA 0.682 5.022 4.340 -0.000 0.000 0.280 76 L C -0.033 176.826 176.870 -0.018 0.000 1.004 76 L CA 0.305 55.129 54.840 -0.026 0.000 0.820 76 L CB 1.997 44.030 42.059 -0.043 0.000 1.247 76 L HN 0.686 nan 8.230 nan 0.000 0.416 77 S N 5.870 121.559 115.700 -0.019 0.000 2.451 77 S HA 0.710 5.180 4.470 -0.000 0.000 0.301 77 S C -0.726 173.877 174.600 0.005 0.000 1.116 77 S CA -0.730 57.470 58.200 0.000 0.000 1.093 77 S CB 0.498 63.700 63.200 0.003 0.000 1.017 77 S HN 0.612 nan 8.310 nan 0.000 0.482 78 L N 3.991 125.229 121.223 0.025 0.000 2.322 78 L HA 0.554 4.894 4.340 -0.000 0.000 0.279 78 L C 1.345 178.260 176.870 0.075 0.000 1.036 78 L CA -1.113 53.751 54.840 0.040 0.000 0.807 78 L CB 0.991 43.078 42.059 0.047 0.000 1.226 78 L HN 0.859 nan 8.230 nan 0.000 0.433 79 G N 0.852 109.710 108.800 0.097 0.000 2.559 79 G HA2 0.172 4.131 3.960 -0.000 0.000 0.235 79 G HA3 0.172 4.131 3.960 -0.000 0.000 0.235 79 G C 1.056 176.048 174.900 0.154 0.000 1.266 79 G CA 0.147 45.330 45.100 0.137 0.000 0.847 79 G HN 0.920 nan 8.290 nan 0.000 0.583 80 G N 0.673 109.563 108.800 0.150 0.000 2.450 80 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.220 80 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.220 80 G C 1.449 176.471 174.900 0.203 0.000 1.130 80 G CA 1.253 46.465 45.100 0.186 0.000 0.760 80 G HN 1.023 nan 8.290 nan 0.000 0.557 81 G N -0.121 108.775 108.800 0.161 0.000 3.088 81 G HA2 0.366 4.325 3.960 -0.000 0.000 0.217 81 G HA3 0.366 4.325 3.960 -0.000 0.000 0.217 81 G C 1.652 176.609 174.900 0.095 0.000 1.159 81 G CA 1.051 46.221 45.100 0.117 0.000 0.760 81 G HN 0.512 nan 8.290 nan 0.000 0.550 82 A N 1.005 123.890 122.820 0.109 0.000 1.940 82 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 82 A C 2.578 180.163 177.584 0.002 0.000 1.176 82 A CA 2.042 54.113 52.037 0.057 0.000 0.631 82 A CB -0.661 18.370 19.000 0.051 0.000 0.814 82 A HN 0.904 nan 8.150 nan 0.000 0.446 83 V N -1.449 118.451 119.914 -0.023 0.000 3.078 83 V HA -0.145 3.974 4.120 -0.000 0.000 0.265 83 V C 2.155 178.175 176.094 -0.122 0.000 1.122 83 V CA 2.249 64.493 62.300 -0.095 0.000 1.141 83 V CB -2.095 29.616 31.823 -0.186 0.000 0.735 83 V HN 0.698 nan 8.190 nan 0.000 0.498 84 T N -2.342 112.155 114.554 -0.096 0.000 3.035 84 T HA 0.041 4.391 4.350 -0.000 0.000 0.268 84 T C 1.022 175.691 174.700 -0.051 0.000 1.109 84 T CA 0.895 62.947 62.100 -0.080 0.000 1.119 84 T CB -0.517 68.322 68.868 -0.049 0.000 0.900 84 T HN 0.490 nan 8.240 nan 0.000 0.503 85 S N 3.485 119.160 115.700 -0.041 0.000 2.439 85 S HA 0.323 4.792 4.470 -0.000 0.000 0.282 85 S C -1.634 172.943 174.600 -0.039 0.000 1.170 85 S CA -1.224 56.954 58.200 -0.037 0.000 1.054 85 S CB 1.519 64.696 63.200 -0.038 0.000 0.956 85 S HN 0.231 nan 8.310 nan 0.000 0.490 86 P HA -0.083 nan 4.420 nan 0.000 0.218 86 P C 1.593 178.878 177.300 -0.025 0.000 1.148 86 P CA 0.866 63.948 63.100 -0.031 0.000 0.822 86 P CB -0.011 31.672 31.700 -0.027 0.000 0.784 87 G N -0.471 108.314 108.800 -0.025 0.000 2.422 87 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 87 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 87 G C 1.606 176.496 174.900 -0.018 0.000 1.140 87 G CA 0.426 45.514 45.100 -0.020 0.000 0.775 87 G HN 0.169 nan 8.290 nan 0.000 0.545 88 V N 0.703 120.602 119.914 -0.025 0.000 2.307 88 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 88 V C 2.930 179.017 176.094 -0.011 0.000 1.045 88 V CA 1.843 64.130 62.300 -0.022 0.000 1.024 88 V CB -0.445 31.361 31.823 -0.028 0.000 0.651 88 V HN 0.323 nan 8.190 nan 0.000 0.449 89 R N 0.280 120.770 120.500 -0.017 0.000 2.083 89 R HA -0.183 4.156 4.340 -0.000 0.000 0.237 89 R C 2.461 178.766 176.300 0.008 0.000 1.137 89 R CA 1.617 57.710 56.100 -0.010 0.000 0.951 89 R CB -0.760 29.524 30.300 -0.027 0.000 0.851 89 R HN 0.533 nan 8.270 nan 0.000 0.434 90 A N 1.459 124.282 122.820 0.004 0.000 1.908 90 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 90 A C 2.408 180.013 177.584 0.035 0.000 1.181 90 A CA 1.884 53.930 52.037 0.014 0.000 0.627 90 A CB -0.683 18.320 19.000 0.005 0.000 0.818 90 A HN 0.429 nan 8.150 nan 0.000 0.445 91 A N -0.642 122.200 122.820 0.037 0.000 2.015 91 A HA 0.049 4.368 4.320 -0.000 0.000 0.219 91 A C 2.045 179.715 177.584 0.143 0.000 1.163 91 A CA 1.309 53.387 52.037 0.068 0.000 0.646 91 A CB -0.515 18.504 19.000 0.032 0.000 0.806 91 A HN 0.480 nan 8.150 nan 0.000 0.448 92 L N -0.438 120.851 121.223 0.111 0.000 2.376 92 L HA 0.025 4.365 4.340 -0.000 0.000 0.219 92 L C 1.587 178.598 176.870 0.234 0.000 1.133 92 L CA 0.047 54.991 54.840 0.173 0.000 0.816 92 L CB -0.553 41.551 42.059 0.074 0.000 0.933 92 L HN 0.392 nan 8.230 nan 0.000 0.449 93 A N 0.137 123.035 122.820 0.129 0.000 2.546 93 A HA 0.350 4.670 4.320 -0.000 0.000 0.243 93 A C 1.412 179.000 177.584 0.007 0.000 1.063 93 A CA 0.769 52.843 52.037 0.061 0.000 0.757 93 A CB -0.254 18.763 19.000 0.029 0.000 0.991 93 A HN 0.562 nan 8.150 nan 0.000 0.503 94 G N 1.550 110.330 108.800 -0.033 0.000 2.234 94 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.235 94 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.235 94 G C 0.363 175.144 174.900 -0.199 0.000 0.997 94 G CA 0.383 45.401 45.100 -0.136 0.000 0.623 94 G HN 1.001 nan 8.290 nan 0.000 0.514 95 H N 0.798 119.878 119.070 0.018 0.000 2.508 95 H HA 0.476 5.031 4.556 -0.001 0.000 0.358 95 H C 0.091 175.435 175.328 0.025 0.000 1.212 95 H CA 0.715 56.776 56.048 0.022 0.000 1.356 95 H CB 0.805 30.581 29.762 0.024 0.000 1.525 95 H HN 0.109 nan 8.280 nan 0.000 0.578 96 T N 2.345 116.999 114.554 0.167 0.000 2.761 96 T HA 0.262 4.612 4.350 -0.000 0.000 0.296 96 T C -0.008 174.760 174.700 0.112 0.000 0.934 96 T CA -0.457 61.708 62.100 0.109 0.000 1.091 96 T CB -0.003 68.916 68.868 0.085 0.000 0.896 96 T HN 0.187 nan 8.240 nan 0.000 0.515 97 V N 4.983 124.955 119.914 0.097 0.000 2.447 97 V HA 0.316 4.436 4.120 -0.000 0.000 0.292 97 V C -0.164 175.988 176.094 0.097 0.000 1.021 97 V CA -0.870 61.484 62.300 0.091 0.000 0.850 97 V CB 1.763 33.641 31.823 0.092 0.000 1.005 97 V HN 0.673 nan 8.190 nan 0.000 0.426 98 V N 5.428 125.397 119.914 0.091 0.000 2.364 98 V HA 0.307 4.427 4.120 -0.000 0.000 0.272 98 V C -0.540 175.639 176.094 0.140 0.000 1.036 98 V CA -0.678 61.680 62.300 0.097 0.000 0.880 98 V CB 1.192 33.053 31.823 0.063 0.000 0.991 98 V HN 0.743 nan 8.190 nan 0.000 0.460 99 Y N 6.531 126.826 120.300 -0.008 0.000 2.425 99 Y HA 0.505 5.055 4.550 -0.001 0.000 0.347 99 Y C -0.236 175.621 175.900 -0.071 0.000 0.976 99 Y CA -1.690 56.378 58.100 -0.053 0.000 1.190 99 Y CB 0.816 39.267 38.460 -0.015 0.000 1.136 99 Y HN 0.523 nan 8.280 nan 0.000 0.517 100 L N 7.140 128.343 121.223 -0.034 0.000 2.295 100 L HA 0.307 4.647 4.340 -0.000 0.000 0.288 100 L C 0.039 176.679 176.870 -0.383 0.000 1.079 100 L CA -0.151 54.580 54.840 -0.181 0.000 0.830 100 L CB 0.423 42.436 42.059 -0.077 0.000 1.200 100 L HN 0.558 nan 8.230 nan 0.000 0.438 101 E N 3.419 123.296 120.200 -0.537 0.000 2.249 101 E HA 0.560 4.910 4.350 -0.000 0.000 0.280 101 E C -0.939 175.534 176.600 -0.211 0.000 1.016 101 E CA -0.556 55.513 56.400 -0.551 0.000 0.830 101 E CB 2.617 31.973 29.700 -0.574 0.000 1.081 101 E HN 0.333 nan 8.360 nan 0.000 0.395 102 I N 1.411 121.926 120.570 -0.092 0.000 2.722 102 I HA 0.159 4.329 4.170 -0.000 0.000 0.295 102 I C -0.562 175.589 176.117 0.058 0.000 1.161 102 I CA -0.367 60.929 61.300 -0.006 0.000 1.032 102 I CB 2.015 40.034 38.000 0.031 0.000 1.244 102 I HN 0.582 nan 8.210 nan 0.000 0.421 103 S N 5.457 121.182 115.700 0.042 0.000 2.614 103 S HA 0.577 5.047 4.470 -0.000 0.000 0.265 103 S C 1.230 175.889 174.600 0.099 0.000 1.303 103 S CA 0.073 58.312 58.200 0.065 0.000 1.000 103 S CB 1.411 64.627 63.200 0.026 0.000 0.935 103 S HN 0.963 nan 8.310 nan 0.000 0.551 104 A N 2.110 125.006 122.820 0.128 0.000 1.902 104 A HA 0.144 4.463 4.320 -0.000 0.000 0.217 104 A C 2.425 179.951 177.584 -0.096 0.000 1.181 104 A CA 1.821 53.935 52.037 0.128 0.000 0.623 104 A CB -1.727 17.384 19.000 0.185 0.000 0.818 104 A HN 1.382 nan 8.150 nan 0.000 0.443 105 A N -0.141 122.648 122.820 -0.052 0.000 1.883 105 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 105 A C 1.910 179.420 177.584 -0.123 0.000 1.186 105 A CA 2.068 54.055 52.037 -0.084 0.000 0.624 105 A CB -0.558 18.416 19.000 -0.043 0.000 0.822 105 A HN 0.530 nan 8.150 nan 0.000 0.444 106 E N -0.451 119.692 120.200 -0.095 0.000 2.072 106 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 106 E C 2.148 178.655 176.600 -0.154 0.000 0.985 106 E CA 1.085 57.429 56.400 -0.094 0.000 0.801 106 E CB -0.597 29.072 29.700 -0.051 0.000 0.750 106 E HN 0.551 nan 8.360 nan 0.000 0.452 107 G N 0.446 109.115 108.800 -0.218 0.000 2.418 107 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 107 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 107 G C 1.744 176.256 174.900 -0.648 0.000 1.158 107 G CA 0.933 45.814 45.100 -0.364 0.000 0.771 107 G HN 0.172 nan 8.290 nan 0.000 0.545 108 V N 0.692 120.133 119.914 -0.788 0.000 2.287 108 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 108 V C 2.956 178.900 176.094 -0.250 0.000 1.053 108 V CA 2.114 64.106 62.300 -0.513 0.000 1.027 108 V CB -0.472 31.137 31.823 -0.356 0.000 0.646 108 V HN 0.329 nan 8.190 nan 0.000 0.447 109 R N -0.282 120.105 120.500 -0.189 0.000 2.081 109 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 109 R C 2.424 178.668 176.300 -0.094 0.000 1.131 109 R CA 1.442 57.474 56.100 -0.113 0.000 0.960 109 R CB -0.307 29.941 30.300 -0.087 0.000 0.856 109 R HN 0.470 nan 8.270 nan 0.000 0.436 110 R N -0.193 120.245 120.500 -0.103 0.000 2.276 110 R HA -0.024 4.316 4.340 -0.000 0.000 0.203 110 R C 1.512 177.783 176.300 -0.048 0.000 1.017 110 R CA 1.409 57.470 56.100 -0.064 0.000 1.010 110 R CB 0.191 30.461 30.300 -0.050 0.000 0.900 110 R HN 0.299 nan 8.270 nan 0.000 0.469 111 T N -4.335 110.179 114.554 -0.066 0.000 3.054 111 T HA 0.121 4.470 4.350 -0.000 0.000 0.255 111 T C 1.531 176.212 174.700 -0.032 0.000 1.035 111 T CA 0.110 62.192 62.100 -0.029 0.000 0.941 111 T CB 1.059 69.933 68.868 0.010 0.000 1.026 111 T HN 0.171 nan 8.240 nan 0.000 0.533 112 G N 0.927 109.699 108.800 -0.047 0.000 2.956 112 G HA2 0.432 4.392 3.960 -0.000 0.000 0.207 112 G HA3 0.432 4.392 3.960 -0.000 0.000 0.207 112 G C 0.779 175.662 174.900 -0.028 0.000 1.162 112 G CA -0.030 45.047 45.100 -0.038 0.000 0.796 112 G HN 0.677 nan 8.290 nan 0.000 0.527 113 G N 0.834 109.619 108.800 -0.025 0.000 2.485 113 G HA2 0.221 4.181 3.960 -0.000 0.000 0.260 113 G HA3 0.221 4.181 3.960 -0.000 0.000 0.260 113 G C 0.923 175.812 174.900 -0.019 0.000 1.459 113 G CA 0.145 45.232 45.100 -0.020 0.000 1.060 113 G HN 0.305 nan 8.290 nan 0.000 0.546 114 N N -1.062 117.628 118.700 -0.018 0.000 2.370 114 N HA 0.049 4.789 4.740 -0.000 0.000 0.198 114 N C 0.484 175.982 175.510 -0.021 0.000 1.156 114 N CA -0.045 52.994 53.050 -0.018 0.000 0.839 114 N CB -0.328 38.150 38.487 -0.015 0.000 0.989 114 N HN 0.179 nan 8.380 nan 0.000 0.468 115 T N 0.898 115.439 114.554 -0.021 0.000 2.934 115 T HA 0.060 4.409 4.350 -0.000 0.000 0.306 115 T C 0.197 174.875 174.700 -0.036 0.000 1.042 115 T CA -0.226 61.859 62.100 -0.024 0.000 1.145 115 T CB 0.965 69.821 68.868 -0.020 0.000 0.982 115 T HN -0.030 nan 8.240 nan 0.000 0.544 116 V N 5.912 125.799 119.914 -0.044 0.000 2.508 116 V HA 0.239 4.359 4.120 -0.000 0.000 0.281 116 V C 0.721 176.755 176.094 -0.099 0.000 1.041 116 V CA 0.119 62.380 62.300 -0.065 0.000 1.016 116 V CB 0.191 31.977 31.823 -0.062 0.000 0.984 116 V HN 0.724 nan 8.190 nan 0.000 0.478 117 R N 5.189 125.617 120.500 -0.120 0.000 2.576 117 R HA 0.285 4.625 4.340 -0.000 0.000 0.283 117 R C -2.175 173.985 176.300 -0.233 0.000 1.493 117 R CA -1.515 54.485 56.100 -0.168 0.000 1.170 117 R CB 1.589 31.830 30.300 -0.097 0.000 1.189 117 R HN 0.434 nan 8.270 nan 0.000 0.542 118 P HA -0.186 nan 4.420 nan 0.000 0.217 118 P C 0.672 177.779 177.300 -0.321 0.000 1.151 118 P CA 1.346 64.181 63.100 -0.443 0.000 0.849 118 P CB 0.333 31.475 31.700 -0.929 0.000 0.787 119 L N -2.385 118.645 121.223 -0.322 0.000 2.667 119 L HA 0.203 4.543 4.340 -0.000 0.000 0.232 119 L C 0.610 177.428 176.870 -0.087 0.000 1.138 119 L CA -0.100 54.642 54.840 -0.165 0.000 0.921 119 L CB 0.226 42.202 42.059 -0.138 0.000 1.180 119 L HN -0.051 nan 8.230 nan 0.000 0.487 120 L N 0.669 121.843 121.223 -0.081 0.000 2.472 120 L HA 0.606 4.946 4.340 -0.000 0.000 0.256 120 L C -0.410 176.447 176.870 -0.022 0.000 1.560 120 L CA -0.050 54.781 54.840 -0.015 0.000 0.805 120 L CB 0.774 42.852 42.059 0.032 0.000 1.017 120 L HN -0.044 nan 8.230 nan 0.000 0.519 121 A N 0.357 123.159 122.820 -0.029 0.000 2.380 121 A HA 0.916 5.235 4.320 -0.000 0.000 0.315 121 A C 0.297 177.874 177.584 -0.013 0.000 1.101 121 A CA -0.128 51.892 52.037 -0.028 0.000 0.771 121 A CB 1.103 20.078 19.000 -0.043 0.000 1.287 121 A HN 0.562 nan 8.150 nan 0.000 0.436 122 G N 0.741 109.534 108.800 -0.012 0.000 2.634 122 G HA2 0.533 4.493 3.960 -0.000 0.000 0.255 122 G HA3 0.533 4.493 3.960 -0.000 0.000 0.255 122 G C -1.928 172.968 174.900 -0.006 0.000 1.205 122 G CA -0.844 44.252 45.100 -0.006 0.000 0.884 122 G HN 0.648 nan 8.290 nan 0.000 0.549 123 P HA 0.268 nan 4.420 nan 0.000 0.279 123 P C -0.772 176.530 177.300 0.004 0.000 1.282 123 P CA -0.335 62.764 63.100 -0.001 0.000 0.788 123 P CB 0.604 32.304 31.700 -0.001 0.000 1.139 124 D N -1.701 118.703 120.400 0.006 0.000 2.800 124 D HA -0.161 4.479 4.640 -0.000 0.000 0.232 124 D C 1.180 177.493 176.300 0.022 0.000 1.137 124 D CA 0.577 54.584 54.000 0.012 0.000 0.718 124 D CB -1.324 39.484 40.800 0.013 0.000 1.084 124 D HN 0.486 nan 8.370 nan 0.000 0.432 125 R N 0.572 121.083 120.500 0.019 0.000 2.096 125 R HA -0.076 4.263 4.340 -0.000 0.000 0.235 125 R C 2.399 178.738 176.300 0.065 0.000 1.127 125 R CA 1.822 57.943 56.100 0.035 0.000 0.968 125 R CB -0.097 30.213 30.300 0.017 0.000 0.861 125 R HN 0.312 nan 8.270 nan 0.000 0.440 126 A N 0.858 123.702 122.820 0.039 0.000 1.902 126 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 126 A C 2.032 179.673 177.584 0.094 0.000 1.181 126 A CA 1.520 53.589 52.037 0.053 0.000 0.623 126 A CB -0.547 18.460 19.000 0.012 0.000 0.818 126 A HN 0.373 nan 8.150 nan 0.000 0.443 127 E N 0.607 120.845 120.200 0.063 0.000 2.058 127 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 127 E C 1.891 178.533 176.600 0.070 0.000 0.997 127 E CA 1.737 58.172 56.400 0.058 0.000 0.801 127 E CB -0.228 29.494 29.700 0.036 0.000 0.746 127 E HN 0.681 nan 8.360 nan 0.000 0.450 128 K N -0.710 119.732 120.400 0.071 0.000 2.097 128 K HA -0.175 4.144 4.320 -0.000 0.000 0.206 128 K C 2.285 178.933 176.600 0.081 0.000 1.049 128 K CA 1.401 57.724 56.287 0.060 0.000 0.933 128 K CB -0.373 32.156 32.500 0.049 0.000 0.717 128 K HN 0.169 nan 8.250 nan 0.000 0.442 129 Y N 1.861 122.167 120.300 0.011 0.000 2.163 129 Y HA -0.179 4.371 4.550 -0.001 0.000 0.288 129 Y C 2.210 178.129 175.900 0.032 0.000 1.136 129 Y CA 1.440 59.553 58.100 0.021 0.000 1.147 129 Y CB 0.125 38.595 38.460 0.016 0.000 0.987 129 Y HN -0.074 nan 8.280 nan 0.000 0.509 130 R N -0.399 120.221 120.500 0.199 0.000 2.096 130 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 130 R C 2.442 178.768 176.300 0.043 0.000 1.127 130 R CA 1.073 57.246 56.100 0.122 0.000 0.968 130 R CB -0.568 29.795 30.300 0.105 0.000 0.861 130 R HN 0.412 nan 8.270 nan 0.000 0.440 131 A N 1.278 124.114 122.820 0.026 0.000 1.873 131 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 131 A C 2.185 179.753 177.584 -0.026 0.000 1.186 131 A CA 1.019 53.058 52.037 0.004 0.000 0.616 131 A CB -0.498 18.506 19.000 0.008 0.000 0.823 131 A HN 0.153 nan 8.150 nan 0.000 0.442 132 L N -1.267 119.919 121.223 -0.063 0.000 2.012 132 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 132 L C 2.856 179.673 176.870 -0.087 0.000 1.073 132 L CA 1.924 56.705 54.840 -0.098 0.000 0.748 132 L CB -0.511 41.449 42.059 -0.166 0.000 0.891 132 L HN 0.545 nan 8.230 nan 0.000 0.431 133 M N -0.240 119.295 119.600 -0.108 0.000 2.080 133 M HA -0.230 4.250 4.480 -0.000 0.000 0.260 133 M C 2.396 178.714 176.300 0.031 0.000 1.068 133 M CA 2.167 57.460 55.300 -0.012 0.000 1.109 133 M CB -0.130 32.476 32.600 0.010 0.000 1.342 133 M HN 0.287 nan 8.290 nan 0.000 0.405 134 A N 0.112 122.942 122.820 0.016 0.000 1.902 134 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 134 A C 2.102 179.684 177.584 -0.003 0.000 1.181 134 A CA 2.132 54.181 52.037 0.019 0.000 0.623 134 A CB -0.663 18.348 19.000 0.018 0.000 0.818 134 A HN 0.603 nan 8.150 nan 0.000 0.443 135 K N -0.721 119.663 120.400 -0.026 0.000 2.062 135 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 135 K C 2.148 178.690 176.600 -0.097 0.000 1.051 135 K CA 1.117 57.373 56.287 -0.051 0.000 0.941 135 K CB -0.069 32.400 32.500 -0.052 0.000 0.719 135 K HN 0.416 nan 8.250 nan 0.000 0.440 136 R N -0.351 120.073 120.500 -0.127 0.000 2.210 136 R HA 0.152 4.492 4.340 -0.000 0.000 0.203 136 R C 2.220 178.338 176.300 -0.303 0.000 1.010 136 R CA 0.555 56.465 56.100 -0.316 0.000 1.008 136 R CB -0.003 30.034 30.300 -0.438 0.000 0.923 136 R HN 0.152 nan 8.270 nan 0.000 0.469 137 A N 2.920 125.730 122.820 -0.017 0.000 1.896 137 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 137 A C -0.424 177.163 177.584 0.005 0.000 1.206 137 A CA 1.614 53.721 52.037 0.116 0.000 0.647 137 A CB -1.499 17.582 19.000 0.136 0.000 0.828 137 A HN 0.176 nan 8.150 nan 0.000 0.455 138 P HA -0.081 nan 4.420 nan 0.000 0.221 138 P C 1.448 178.684 177.300 -0.107 0.000 1.150 138 P CA 0.895 63.967 63.100 -0.047 0.000 0.800 138 P CB -0.196 31.480 31.700 -0.040 0.000 0.787 139 L N -2.410 118.690 121.223 -0.205 0.000 2.072 139 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 139 L C 2.771 179.477 176.870 -0.274 0.000 1.079 139 L CA 1.350 56.040 54.840 -0.250 0.000 0.752 139 L CB -1.407 40.451 42.059 -0.335 0.000 0.906 139 L HN -0.109 nan 8.230 nan 0.000 0.436 140 Y N 0.654 120.761 120.300 -0.321 0.000 2.128 140 Y HA -0.215 4.334 4.550 -0.001 0.000 0.284 140 Y C 2.845 178.428 175.900 -0.529 0.000 1.154 140 Y CA 1.126 58.863 58.100 -0.605 0.000 1.149 140 Y CB -0.671 36.990 38.460 -1.332 0.000 0.976 140 Y HN 0.027 nan 8.280 nan 0.000 0.505 141 R N -0.257 120.119 120.500 -0.206 0.000 2.096 141 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 141 R C 2.420 178.717 176.300 -0.005 0.000 1.127 141 R CA 1.440 57.529 56.100 -0.018 0.000 0.968 141 R CB -0.302 30.037 30.300 0.064 0.000 0.861 141 R HN 0.301 nan 8.270 nan 0.000 0.440 142 R N 0.917 121.395 120.500 -0.036 0.000 2.092 142 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 142 R C 2.154 178.450 176.300 -0.007 0.000 1.119 142 R CA 1.608 57.696 56.100 -0.019 0.000 0.970 142 R CB 0.018 30.296 30.300 -0.036 0.000 0.864 142 R HN 0.243 nan 8.270 nan 0.000 0.440 143 V N -1.867 118.038 119.914 -0.016 0.000 3.052 143 V HA 0.338 4.458 4.120 -0.000 0.000 0.254 143 V C 0.955 177.073 176.094 0.041 0.000 1.100 143 V CA 0.416 62.723 62.300 0.012 0.000 1.112 143 V CB -0.510 31.319 31.823 0.011 0.000 0.738 143 V HN 0.232 nan 8.190 nan 0.000 0.469 144 A N 1.807 124.653 122.820 0.044 0.000 2.520 144 A HA 0.417 4.736 4.320 -0.000 0.000 0.245 144 A C 1.367 179.002 177.584 0.085 0.000 1.072 144 A CA 0.678 52.770 52.037 0.093 0.000 0.761 144 A CB 0.106 19.202 19.000 0.160 0.000 1.004 144 A HN 0.798 nan 8.150 nan 0.000 0.499 145 T N 0.147 114.753 114.554 0.086 0.000 3.044 145 T HA 0.364 4.714 4.350 -0.000 0.000 0.250 145 T C 0.382 175.125 174.700 0.072 0.000 1.081 145 T CA 0.480 62.622 62.100 0.070 0.000 1.040 145 T CB -0.120 68.784 68.868 0.061 0.000 0.962 145 T HN 0.607 nan 8.240 nan 0.000 0.506 146 M N 1.509 121.165 119.600 0.093 0.000 2.224 146 M HA 0.465 4.945 4.480 -0.000 0.000 0.281 146 M C -1.818 174.552 176.300 0.117 0.000 1.025 146 M CA -0.599 54.751 55.300 0.083 0.000 0.954 146 M CB 2.310 34.950 32.600 0.066 0.000 1.639 146 M HN -0.034 nan 8.290 nan 0.000 0.461 147 R N 3.252 123.808 120.500 0.093 0.000 2.338 147 R HA 0.728 5.068 4.340 -0.000 0.000 0.317 147 R C -1.335 174.939 176.300 -0.042 0.000 0.968 147 R CA -0.722 55.418 56.100 0.067 0.000 0.849 147 R CB 1.918 32.279 30.300 0.102 0.000 1.128 147 R HN 0.448 nan 8.270 nan 0.000 0.448 148 V N 2.051 121.883 119.914 -0.138 0.000 2.531 148 V HA 0.133 4.253 4.120 -0.000 0.000 0.301 148 V C -0.462 175.524 176.094 -0.179 0.000 1.034 148 V CA -1.026 61.206 62.300 -0.113 0.000 0.865 148 V CB 1.954 33.744 31.823 -0.056 0.000 0.995 148 V HN 0.675 nan 8.190 nan 0.000 0.424 149 D N 3.034 123.365 120.400 -0.114 0.000 2.350 149 D HA 0.336 4.976 4.640 -0.000 0.000 0.249 149 D C 0.811 177.069 176.300 -0.070 0.000 1.119 149 D CA 0.280 54.217 54.000 -0.105 0.000 0.886 149 D CB 1.779 42.541 40.800 -0.064 0.000 1.195 149 D HN 0.755 nan 8.370 nan 0.000 0.437 150 T N 0.266 114.775 114.554 -0.076 0.000 3.339 150 T HA 0.212 4.562 4.350 -0.000 0.000 0.292 150 T C 0.686 175.364 174.700 -0.038 0.000 1.012 150 T CA -0.581 61.487 62.100 -0.053 0.000 0.937 150 T CB -0.245 68.584 68.868 -0.064 0.000 1.164 150 T HN 0.197 nan 8.240 nan 0.000 0.509 151 N N 1.400 120.080 118.700 -0.033 0.000 2.290 151 N HA 0.052 4.792 4.740 -0.000 0.000 0.179 151 N C 1.895 177.392 175.510 -0.021 0.000 1.016 151 N CA 0.545 53.579 53.050 -0.025 0.000 0.871 151 N CB 0.230 38.704 38.487 -0.022 0.000 0.987 151 N HN 0.273 nan 8.380 nan 0.000 0.431 152 R N -0.471 120.019 120.500 -0.017 0.000 2.470 152 R HA 0.282 4.622 4.340 -0.000 0.000 0.210 152 R C -0.035 176.257 176.300 -0.013 0.000 0.873 152 R CA -0.243 55.849 56.100 -0.013 0.000 1.015 152 R CB 0.275 30.570 30.300 -0.008 0.000 1.348 152 R HN 0.076 nan 8.270 nan 0.000 0.650 153 R N 2.239 122.732 120.500 -0.011 0.000 2.590 153 R HA 0.178 4.518 4.340 -0.000 0.000 0.274 153 R C 0.116 176.397 176.300 -0.032 0.000 1.061 153 R CA -0.321 55.769 56.100 -0.017 0.000 1.081 153 R CB -0.310 29.984 30.300 -0.009 0.000 0.984 153 R HN 0.367 nan 8.270 nan 0.000 0.448 154 N N 3.477 122.154 118.700 -0.039 0.000 2.356 154 N HA -0.068 4.672 4.740 -0.000 0.000 0.252 154 N C -1.619 173.855 175.510 -0.059 0.000 1.241 154 N CA -0.854 52.169 53.050 -0.044 0.000 0.861 154 N CB 0.758 39.218 38.487 -0.046 0.000 1.075 154 N HN 0.127 nan 8.380 nan 0.000 0.461 155 P HA -0.110 nan 4.420 nan 0.000 0.229 155 P C 0.868 178.125 177.300 -0.071 0.000 1.147 155 P CA 0.841 63.909 63.100 -0.052 0.000 0.766 155 P CB -0.051 31.627 31.700 -0.037 0.000 0.775 156 G N 0.228 108.977 108.800 -0.085 0.000 2.439 156 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.212 156 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.212 156 G C 1.540 176.317 174.900 -0.205 0.000 1.199 156 G CA 0.565 45.599 45.100 -0.110 0.000 0.807 156 G HN 0.278 nan 8.290 nan 0.000 0.537 157 A N 0.004 122.672 122.820 -0.255 0.000 2.245 157 A HA 0.155 4.475 4.320 -0.000 0.000 0.217 157 A C 2.335 179.530 177.584 -0.648 0.000 1.171 157 A CA 1.663 53.361 52.037 -0.565 0.000 0.688 157 A CB -0.284 18.515 19.000 -0.335 0.000 0.781 157 A HN 0.267 nan 8.150 nan 0.000 0.479 158 V N -1.401 118.356 119.914 -0.262 0.000 2.341 158 V HA -0.111 4.009 4.120 -0.000 0.000 0.240 158 V C 2.433 178.476 176.094 -0.085 0.000 1.035 158 V CA 1.523 63.750 62.300 -0.122 0.000 1.033 158 V CB -0.729 31.058 31.823 -0.060 0.000 0.678 158 V HN 0.295 nan 8.190 nan 0.000 0.464 159 V N 0.349 120.215 119.914 -0.081 0.000 2.427 159 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 159 V C 2.625 178.698 176.094 -0.036 0.000 1.051 159 V CA 1.832 64.107 62.300 -0.041 0.000 1.048 159 V CB -0.856 30.947 31.823 -0.034 0.000 0.666 159 V HN 0.450 nan 8.190 nan 0.000 0.456 160 R N -0.776 119.673 120.500 -0.084 0.000 2.081 160 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 160 R C 2.194 178.523 176.300 0.049 0.000 1.131 160 R CA 1.819 57.892 56.100 -0.045 0.000 0.960 160 R CB -0.463 29.784 30.300 -0.089 0.000 0.856 160 R HN 0.672 nan 8.270 nan 0.000 0.436 161 H N 0.332 119.400 119.070 -0.003 0.000 2.260 161 H HA -0.026 4.530 4.556 -0.000 0.000 0.304 161 H C 2.312 177.640 175.328 -0.000 0.000 1.059 161 H CA 1.175 57.221 56.048 -0.003 0.000 1.305 161 H CB -0.110 29.647 29.762 -0.008 0.000 1.388 161 H HN 0.011 nan 8.280 nan 0.000 0.496 162 I N 1.038 121.693 120.570 0.141 0.000 2.191 162 I HA -0.395 3.775 4.170 -0.000 0.000 0.248 162 I C 2.232 178.386 176.117 0.062 0.000 1.061 162 I CA 1.296 62.642 61.300 0.076 0.000 1.329 162 I CB -0.414 37.616 38.000 0.049 0.000 1.024 162 I HN 0.250 nan 8.210 nan 0.000 0.423 163 L N -0.204 121.055 121.223 0.060 0.000 2.043 163 L HA -0.301 4.039 4.340 -0.000 0.000 0.212 163 L C 2.728 179.626 176.870 0.047 0.000 1.075 163 L CA 1.839 56.707 54.840 0.046 0.000 0.752 163 L CB -0.656 41.426 42.059 0.039 0.000 0.891 163 L HN 0.325 nan 8.230 nan 0.000 0.432 164 S N -0.157 115.579 115.700 0.060 0.000 2.359 164 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 164 S C 2.106 176.722 174.600 0.028 0.000 1.035 164 S CA 1.200 59.424 58.200 0.041 0.000 1.018 164 S CB -0.138 63.084 63.200 0.035 0.000 0.876 164 S HN 0.335 nan 8.310 nan 0.000 0.448 165 R N 0.175 120.693 120.500 0.030 0.000 2.276 165 R HA 0.189 4.528 4.340 -0.000 0.000 0.203 165 R C 1.829 178.146 176.300 0.028 0.000 1.017 165 R CA 0.471 56.585 56.100 0.024 0.000 1.010 165 R CB -0.178 30.137 30.300 0.024 0.000 0.900 165 R HN 0.465 nan 8.270 nan 0.000 0.469 166 L N -0.181 121.061 121.223 0.031 0.000 2.416 166 L HA -0.017 4.323 4.340 -0.000 0.000 0.216 166 L C 1.853 178.738 176.870 0.025 0.000 1.098 166 L CA 0.847 55.706 54.840 0.031 0.000 0.840 166 L CB -0.002 42.077 42.059 0.034 0.000 0.981 166 L HN 0.188 nan 8.230 nan 0.000 0.462 167 Q N -0.323 119.491 119.800 0.023 0.000 2.349 167 Q HA 0.085 4.425 4.340 -0.000 0.000 0.209 167 Q C 0.476 176.485 176.000 0.015 0.000 0.920 167 Q CA 0.329 56.143 55.803 0.019 0.000 0.901 167 Q CB 0.948 29.697 28.738 0.019 0.000 1.021 167 Q HN 0.376 nan 8.270 nan 0.000 0.519 168 V N -1.405 118.518 119.914 0.014 0.000 2.994 168 V HA 0.565 4.685 4.120 -0.000 0.000 0.318 168 V C -2.763 173.337 176.094 0.010 0.000 1.085 168 V CA -2.987 59.319 62.300 0.010 0.000 0.998 168 V CB 1.104 32.932 31.823 0.008 0.000 1.063 168 V HN -0.131 nan 8.190 nan 0.000 0.447 169 P HA 0.424 nan 4.420 nan 0.000 0.265 169 P C -0.091 177.213 177.300 0.007 0.000 1.193 169 P CA 0.915 64.019 63.100 0.007 0.000 0.765 169 P CB 0.596 32.299 31.700 0.005 0.000 0.823 170 S N 0.000 115.706 115.700 0.009 0.000 2.498 170 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 170 S CA 0.000 58.206 58.200 0.011 0.000 1.107 170 S CB 0.000 63.204 63.200 0.007 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517